Mrv0541 02241221392D          

 33 33  0  0  0  0            999 V2000
   -1.2372   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -1.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.8844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    1.8844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5227    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -0.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -0.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -1.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.0594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    1.7739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0034    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3031    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  4  14  -1  31  -1  32   1  33   1
M  END
> <DATABASE_ID>
FDB009721

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[Na+].CC(=O)NC1=C2C(=O)C(=NNC3=CC=CC=C3)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

> <INCHI_KEY>
MNCUGCKRKXNGQK-UHFFFAOYSA-L

> <FORMULA>
C18H13N3Na2O8S2

> <MOLECULAR_WEIGHT>
509.421

> <EXACT_MASS>
508.993945137

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.15700934823478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
-1.0377618581395618

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.2148063916427994

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9463045830564445

> <JCHEM_PKA_STRONGEST_BASIC>
0.5553724144381695

> <JCHEM_POLAR_SURFACE_AREA>
184.95999999999998

> <JCHEM_REFRACTIVITY>
111.7538

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)naphthalene-1,7-disulfonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009721

> <GENERIC_NAME>
Lignin

$$$$